Electronic spectroscopy of biomolecules in solution: fluorescein dianion in water

摘要: A combined and sequential Monte Carlo–quantum mechanics methodology is used to describe the electronic absorption spectrum of fluorescein dianion in water. Different sets 100 statistically relevant configurations composed solute several solvent molecules are sampled from Carlo simulation for a posteriori quantum mechanical calculations spectra. In largest case 90 explicit water embedded electrostatic field all remaining within distance 11.3 A. These include 305 atoms 842 valence electrons, justifying use semi-empirical approach. The then calculated using INDO/CIS method. solvatochromic shift water, compared with isolation, discrete models. electrostatically molecules, calculations, gives good description o...